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Geometry for CH3CH2COOH (Propanoic Acid) 1A' CS

1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5728 0.0000   0.5627 0.1069 0.0000
C2 -0.6042 -0.8169 0.0000   -0.6897 -0.7461 0.0000
C3 0.4484 -1.9208 0.0000   -1.9708 0.0819 0.0000
O4 -0.9685 1.5365 0.0000   1.6903 -0.6646 0.0000
O5 1.1915 0.8371 0.0000   0.6000 1.3268 0.0000
H6 -1.2783 -0.8860 0.8812   -0.6318 -1.4212 0.8812
H7 -1.2783 -0.8860 -0.8812   -0.6318 -1.4212 -0.8812
H8 -0.0295 -2.9198 0.0000   -2.8630 -0.5741 0.0000
H9 1.1025 -1.8461 -0.8906   -2.0195 0.7385 -0.8906
H10 1.1025 -1.8461 0.8906   -2.0195 0.7385 0.8906
H11 -0.4677 2.3847 0.0000   2.4300 -0.0143 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5153 2.5336 1.3663 1.2204 2.1304 2.1304 3.4927 2.8035 2.8035 1.8712
C2 1.5153 1.5253 2.3814 2.4413 1.1116 1.1116 2.1801 2.1830 2.1830 3.2044
C3 2.5336 1.5253 3.7364 2.8563 2.1974 2.1974 1.1074 1.1075 1.1075 4.4018
O4 1.3663 2.3814 3.7364 2.2704 2.5964 2.5964 4.5542 4.0650 4.0650 0.9850
O5 1.2204 2.4413 2.8563 2.2704 3.1377 3.1377 3.9504 2.8285 2.8285 2.2688
H6 2.1304 1.1116 2.1974 2.5964 3.1377 1.7624 2.5440 3.1191 2.5671 3.4830
H7 2.1304 1.1116 2.1974 2.5964 3.1377 1.7624 2.5440 2.5671 3.1191 3.4830
H8 3.4927 2.1801 1.1074 4.5542 3.9504 2.5440 2.5440 1.7966 1.7966 5.3225
H9 2.8035 2.1830 1.1075 4.0650 2.8285 3.1191 2.5671 1.7966 1.7811 4.5998
H10 2.8035 2.1830 1.1075 4.0650 2.8285 2.5671 3.1191 1.7966 1.7811 4.5998
H11 1.8712 3.2044 4.4018 0.9850 2.2688 3.4830 3.4830 5.3225 4.5998 4.5998
Maximum atom distance is 5.3225Å between atoms H8 and H11.
picture of Propanoic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.866 C2 C1 O4 111.359
C2 C1 O5 126.007 O4 C1 O5 122.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.390 C1 C2 H7 107.390
C1 O4 H11 104.297 C2 C3 H8 110.800
C2 C3 H9 111.023 C2 C3 H10 111.023
C3 C2 H6 111.925 C3 C2 H7 111.925
H6 C2 H7 104.882 H8 C3 H9 108.407
H8 C3 H10 108.407 H9 C3 H10 107.046

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.